[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone

C27H29NO2 — CID 121479259

IUPAC[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3c3ccccc3)ccc2c1
InChIInChI=1S/C27H29NO2/c1-30-24-13-12-20-16-22(11-10-21(20)17-24)27(29)26-18-28(23-8-5-9-23)15-14-25(26)19-6-3-2-4-7-19/h2-4,6-7,10-13,16-17,23,25-26H,5,8-9,14-15,18H2,1H3/t25-,26-/m1/s1
InChIKeySPGZZQKGUHJWCY-CLJLJLNGSA-N
MW399.53 g/mol
LogP5.69
Rot. Bonds5

About [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone

[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone (PubChem CID 121479259) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
PubChem CID121479259
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3c3ccccc3)ccc2c1
InChIInChI=1S/C27H29NO2/c1-30-24-13-12-20-16-22(11-10-21(20)17-24)27(29)26-18-28(23-8-5-9-23)15-14-25(26)19-6-3-2-4-7-19/h2-4,6-7,10-13,16-17,23,25-26H,5,8-9,14-15,18H2,1H3/t25-,26-/m1/s1
InChIKeySPGZZQKGUHJWCY-CLJLJLNGSA-N
XLogP5.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-1-cyclobutyl-4-ethylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479204
[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479211
[(3R,4R)-1-cyclopropyl-4-ethylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479208
[4-cyclobutyl-1-(cyclobutylmethyl)piperazin-2-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 145118733
acetylene;[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone;1-cyclobutylpiperidine;6-methoxynaphthalene-2-carbaldehyde;2-methylpropane;propane
CID 145118679
(6-methoxynaphthalen-2-yl)-(1-piperidin-3-ylpiperidin-3-yl)methanone
CID 177314157
anisole;1-cyclohexylpyrrolidine-3-carboxylic acid;ethane
CID 144968395
2-[6-[(3S,4S)-1-cyclobutyl-4-methylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
CID 121479197
[(3R,4R)-1-(cyclopropylmethyl)-4-methylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479157
(4-methoxyphenyl)-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)methanone
CID 110316317
(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine
CID 172914172
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone?
The IUPAC name of [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone (CID 121479259) is [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone?
The canonical SMILES for [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone is COc1ccc2cc(C(=O)[C@@H]3CN(C4CCC4)CC[C@@H]3c3ccccc3)ccc2c1.
What is the InChIKey of [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone?
The InChIKey is SPGZZQKGUHJWCY-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H29NO2/c1-30-24-13-12-20-16-22(11-10-21(20)17-24)27(29)26-18-28(23-8-5-9-23)15-14-25(26)19-6-3-2-4-7-19/h2-4,6-7,10-13,16-17,23,25-26H,5,8-9,14-15,18H2,1H3/t25-,26-/m1/s1.
What are the key properties of [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone?
[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone has a molecular weight of 399.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 121479259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).